1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one

C10H13ClO — CID 90084583

IUPAC1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC1C=C(CC(=O)CCl)C=CC1
InChIInChI=1S/C10H13ClO/c1-8-3-2-4-9(5-8)6-10(12)7-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJRSIGVYIBPEXQA-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.71
Rot. Bonds3

About 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one

1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one (PubChem CID 90084583) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one
PubChem CID90084583
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC1C=C(CC(=O)CCl)C=CC1
InChIInChI=1S/C10H13ClO/c1-8-3-2-4-9(5-8)6-10(12)7-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJRSIGVYIBPEXQA-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
The IUPAC name of 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one (CID 90084583) is 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
The canonical SMILES for 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one is CC1C=C(CC(=O)CCl)C=CC1.
What is the InChIKey of 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
The InChIKey is JRSIGVYIBPEXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-8-3-2-4-9(5-8)6-10(12)7-11/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one has a molecular weight of 184.67 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one is sourced from PubChem (CID 90084583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).